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MAYBRIDGE-ZINC04360814

 MMsINC code: MMs02170583
Type: Neutral
Formula: C13H8F6N2O
SMILES:   FC(F)(F)c1cc(cc(c1)C(F)(F)F)C=1NC(=O)C=C(N=1)C
InChI:   InChI=1/C13H8F6N2O/c1-6-2-10(22)21-11(20-6)7-3-8(12(14,15)16)5-9(4-7)13(17,18)19/h2-5H,1H3,(H,20,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.4028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.208 g/mol  logS: -4.85376  SlogP: 4.1274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0236106  Sterimol/B1: 2.64147  Sterimol/B2: 2.81419  Sterimol/B3: 3.64986
  Sterimol/B4: 6.41732  Sterimol/L: 13.0426 
 
 Surface and Volume Properties
  Accessible surface: 480.351  Positive charged surface: 157.338  Negative charged surface: 323.013  Volume: 235.625
  Hydrophobic surface: 192.3  Hydrophilic surface: 288.051
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.